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ChemSpider 2D Image | 1'-(1H-Indol-3-ylmethyl)-1,4'-bipiperidine | C19H27N3

1'-(1H-Indol-3-ylmethyl)-1,4'-bipiperidine

  • Molecular FormulaC19H27N3
  • Average mass297.438 Da
  • Monoisotopic mass297.220490 Da
  • ChemSpider ID642357

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1'-(1H-Indol-3-ylmethyl)-1,4'-bipiperidin [German] [ACD/IUPAC Name]
1'-(1H-Indol-3-ylmethyl)-1,4'-bipiperidine [ACD/IUPAC Name]
1'-(1H-Indol-3-ylméthyl)-1,4'-bipipéridine [French] [ACD/IUPAC Name]
1H-Indole, 3-([1,4'-bipiperidin]-1'-ylmethyl)- [ACD/Index Name]
1'-(1H-Indol-3-ylmethyl)-[1,4']bipiperidinyl
3-(4,1'-bipiperidin-1-ylmethyl)-1H-indole
3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1H-indole
3-[(4-piperidylpiperidyl)methyl]indole
3-[4-(piperidin-1-yl)piperidin-1-ylyl]indole
415948-59-3 [RN]
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 451.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.1±3.0 kJ/mol
    Flash Point: 227.0±27.3 °C
    Index of Refraction: 1.634
    Molar Refractivity: 92.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): -0.51
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.08
    ACD/BCF (pH 7.4): 1.04
    ACD/KOC (pH 7.4): 7.44
    Polar Surface Area: 22 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 259.4±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-008  (Modified Grain method)
    Subcooled liquid VP: 9.88E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  194.2
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  684.74 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.655E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -10.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1954
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0323  (months      )
   Biowin4 (Primary Survey Model) :   2.8426  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1670
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8388
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000132 Pa (9.88E-007 mm Hg)
  Log Koa (Koawin est  ): 14.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0228 
       Octanol/air (Koa) model:  47.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.451 
       Mackay model           :  0.646 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 417.7833 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.433 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.548 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.714E+005
      Log Koc:  5.673 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.846 (BCF = 70.15)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.944E+009  hours   (1.643E+008 days)
    Half-Life from Model Lake : 4.303E+010  hours   (1.793E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.63e-006       0.614        1000       
   Water     9.61            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.513           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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